3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 664447
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n1c(noc1C)CN1CCN(CCC(=O)Nc2nccs2)CC1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C14H20N6O2S/c1-11-16-12(18-22-11)10-20-7-5-19(6-8-20)4-2-13(21)17-14-15-3-9-23-14/h3,9H,2,4-8,10H2,1H3,(H,15,17,21)
• InChIKey: TZWKUVGAZIQGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0145831
• LogD (pH = 7.4): 0.48804018
• Log P: 0.7084552
• 摩尔折射率: 88.9613 cm^3
• 极化性: 32.9353 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6